[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate

C24H40N2O7 — CID 22209726

IUPAC[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C24H40N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28)33-21-20(29)18(16-27)32-23(21)26-15-17(2)22(30)25-24(26)31/h15,18,20-21,23,27,29H,3-14,16H2,1-2H3,(H,25,30,31)
InChIKeyGVXPRRMIYWPELX-UHFFFAOYSA-N
MW468.59 g/mol
LogP2.71
Rot. Bonds15

About [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate

[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate (PubChem CID 22209726) has the molecular formula C24H40N2O7 and a molecular weight of 468.59 g/mol. Its IUPAC name is [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
PubChem CID22209726
Molecular FormulaC24H40N2O7
Molecular Weight468.59 g/mol
Exact Mass468.28
IUPAC Name[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C24H40N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28)33-21-20(29)18(16-27)32-23(21)26-15-17(2)22(30)25-24(26)31/h15,18,20-21,23,27,29H,3-14,16H2,1-2H3,(H,25,30,31)
InChIKeyGVXPRRMIYWPELX-UHFFFAOYSA-N
XLogP2.71
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-2-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] decanoate
CID 6476768
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dodecanoate
CID 102034944
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
CID 70031758
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3R,4R,5R)-3-[2-(dimethylamino)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20679384
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
CID 136998534
1-[(2R,3R,4R,5R)-3-[4-(dimethylamino)-2-oxobutoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91333940

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate?
The IUPAC name of [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate (CID 22209726) is [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate.
What is the SMILES notation for [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate?
The canonical SMILES for [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate?
The InChIKey is GVXPRRMIYWPELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28)33-21-20(29)18(16-27)32-23(21)26-15-17(2)22(30)25-24(26)31/h15,18,20-21,23,27,29H,3-14,16H2,1-2H3,(H,25,30,31).
What are the key properties of [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate?
[4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate has a molecular weight of 468.59 g/mol, XLogP of 2.71, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] tetradecanoate is sourced from PubChem (CID 22209726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).